--- trunk/src/flucq/FluctuatingChargePropagator.cpp	2013/07/19 21:25:45	1908
+++ trunk/src/flucq/FluctuatingChargePropagator.cpp	2013/07/31 19:30:46	1920
@@ -56,12 +56,10 @@ namespace OpenMD {
 namespace OpenMD {
 
   FluctuatingChargePropagator::FluctuatingChargePropagator(SimInfo* info) : 
-    info_(info), hasFlucQ_(false), forceMan_(NULL) {
+    info_(info), hasFlucQ_(false), forceMan_(NULL), initialized_(false) {
     
     Globals* simParams = info_->getSimParams();
     fqParams_ = simParams->getFluctuatingChargeParameters();    
-    fqConstraints_ = new FluctuatingChargeConstraints(info_);
-    fqConstraints_->setConstrainRegions( fqParams_->getConstrainRegions() );
   }
 
   FluctuatingChargePropagator::~FluctuatingChargePropagator() {
@@ -73,15 +71,19 @@ namespace OpenMD {
   }
 
   void FluctuatingChargePropagator::initialize() {
-
     if (info_->usesFluctuatingCharges()) {
       if (info_->getNFluctuatingCharges() > 0) {
         hasFlucQ_ = true;
+	fqConstraints_ = new FluctuatingChargeConstraints(info_);
+	fqConstraints_->setConstrainRegions(fqParams_->getConstrainRegions());
       }
     }
+    
+    if (!hasFlucQ_) {
+      initialized_ = true;
+      return;
+    }
 
-    if (!hasFlucQ_) return;
-
     SimInfo::MoleculeIterator i;
     Molecule::FluctuatingChargeIterator  j;
     Molecule* mol;
@@ -109,11 +111,12 @@ namespace OpenMD {
 
     DumpStatusFunction dsf(info_);  // we want a dump file written
                                     // every iteration
-
     minim->minimize(problem, endCriteria);
+    initialized_ = true;
   }
 
   void FluctuatingChargePropagator::applyConstraints() {
+    if (!initialized_) initialize();
     if (!hasFlucQ_) return;
     fqConstraints_->applyConstraints();
   }